# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.223008 54.223008 54.223008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -36706.3     -36706.3   -37030.082   -37030.082       313.15       313.15    159422.94    159422.94    2169.2963    2169.2963 
    1000   -36352.793   -36352.793   -36706.299   -36706.299    341.89807    341.89807    160610.41    160610.41    303.96895    303.96895 
Loop time of 202.526 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.257 hours/ns, 4.938 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.09     | 202.09     | 202.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060299   | 0.060299   | 0.060299   |   0.0 |  0.03
Output  | 6.27e-05   | 6.27e-05   | 6.27e-05   |   0.0 |  0.00
Modify  | 0.34469    | 0.34469    | 0.34469    |   0.0 |  0.17
Other   |            | 0.03353    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36352.793   -36352.793   -36706.299   -36706.299    341.89807    341.89807    160610.41    160610.41    303.96895    303.96895 
    2000   -36387.702   -36387.702   -36706.941   -36706.941    308.75595    308.75595    160643.13    160643.13    99.465575    99.465575 
Loop time of 204.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.668 hours/ns, 4.902 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.59     | 203.59     | 203.59     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053429   | 0.053429   | 0.053429   |   0.0 |  0.03
Output  | 5.97e-05   | 5.97e-05   | 5.97e-05   |   0.0 |  0.00
Modify  | 0.32448    | 0.32448    | 0.32448    |   0.0 |  0.16
Other   |            | 0.03329    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7654.00 ave        7654 max        7654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552342.0 ave      552342 max      552342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552342
Ave neighs/atom = 69.042750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36387.702   -36387.702   -36706.941   -36706.941    308.75595    308.75595    160643.13    160643.13    99.465575    99.465575 
    3000   -36370.032   -36370.032   -36699.962   -36699.962    319.09607    319.09607    160711.44    160711.44   -147.39365   -147.39365 
Loop time of 208.528 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.414 ns/day, 57.924 hours/ns, 4.796 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.02     | 208.02     | 208.02     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053411   | 0.053411   | 0.053411   |   0.0 |  0.03
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.42513    | 0.42513    | 0.42513    |   0.0 |  0.20
Other   |            | 0.03312    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7777.00 ave        7777 max        7777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552320.0 ave      552320 max      552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.040000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36370.032   -36370.032   -36699.962   -36699.962    319.09607    319.09607    160711.44    160711.44   -147.39365   -147.39365 
    4000   -36380.107   -36380.107   -36694.253   -36694.253    303.83057    303.83057     160680.4     160680.4   -116.84918   -116.84918 
Loop time of 203.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.393 hours/ns, 4.926 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.5      | 202.5      | 202.5      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073176   | 0.073176   | 0.073176   |   0.0 |  0.04
Output  | 5.91e-05   | 5.91e-05   | 5.91e-05   |   0.0 |  0.00
Modify  | 0.40601    | 0.40601    | 0.40601    |   0.0 |  0.20
Other   |            | 0.0328     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7660.00 ave        7660 max        7660 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551778.0 ave      551778 max      551778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551778
Ave neighs/atom = 68.972250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36380.107   -36380.107   -36694.253   -36694.253    303.83057    303.83057     160680.4     160680.4   -116.84918   -116.84918 
    5000   -36377.505   -36377.505   -36705.591   -36705.591    317.31238    317.31238    160598.65    160598.65    316.42243    316.42243 
Loop time of 201.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.430 ns/day, 55.867 hours/ns, 4.972 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.64     | 200.64     | 200.64     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053521   | 0.053521   | 0.053521   |   0.0 |  0.03
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.39714    | 0.39714    | 0.39714    |   0.0 |  0.20
Other   |            | 0.03322    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7735.00 ave        7735 max        7735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551212.0 ave      551212 max      551212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551212
Ave neighs/atom = 68.901500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.137313608283, Press = 265.001880480549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36377.505   -36377.505   -36705.591   -36705.591    317.31238    317.31238    160598.65    160598.65    316.42243    316.42243 
    6000   -36373.593   -36373.593   -36693.613   -36693.613    309.51144    309.51144    160479.06    160479.06    1095.2778    1095.2778 
Loop time of 202.633 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.287 hours/ns, 4.935 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.19     | 202.19     | 202.19     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054069   | 0.054069   | 0.054069   |   0.0 |  0.03
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.35796    | 0.35796    | 0.35796    |   0.0 |  0.18
Other   |            | 0.03378    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7760.00 ave        7760 max        7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552320.0 ave      552320 max      552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.040000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.667319910481, Press = 17.002307589918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36373.593   -36373.593   -36693.613   -36693.613    309.51144    309.51144    160479.06    160479.06    1095.2778    1095.2778 
    7000    -36380.37    -36380.37   -36702.746   -36702.746       311.79       311.79    160547.49    160547.49    816.02313    816.02313 
Loop time of 204.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.925 hours/ns, 4.880 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.51     | 204.51     | 204.51     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05406    | 0.05406    | 0.05406    |   0.0 |  0.03
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.33276    | 0.33276    | 0.33276    |   0.0 |  0.16
Other   |            | 0.0333     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7760.00 ave        7760 max        7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552002.0 ave      552002 max      552002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552002
Ave neighs/atom = 69.000250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.01129188622, Press = -2.67689184687613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -36380.37    -36380.37   -36702.746   -36702.746       311.79       311.79    160547.49    160547.49    816.02313    816.02313 
    8000   -36371.146   -36371.146   -36696.018   -36696.018    314.20477    314.20477    160694.32    160694.32   -139.23188   -139.23188 
Loop time of 206.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.496 hours/ns, 4.831 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.55     | 206.55     | 206.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073566   | 0.073566   | 0.073566   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.33376    | 0.33376    | 0.33376    |   0.0 |  0.16
Other   |            | 0.03315    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7703.00 ave        7703 max        7703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552796.0 ave      552796 max      552796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552796
Ave neighs/atom = 69.099500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.015176868967, Press = -2.28817901622921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36371.146   -36371.146   -36696.018   -36696.018    314.20477    314.20477    160694.32    160694.32   -139.23188   -139.23188 
    9000   -36379.943   -36379.943   -36704.171   -36704.171     313.5809     313.5809    160703.45    160703.45   -163.36022   -163.36022 
Loop time of 203.985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.663 hours/ns, 4.902 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.52     | 203.52     | 203.52     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074676   | 0.074676   | 0.074676   |   0.0 |  0.04
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.3596     | 0.3596     | 0.3596     |   0.0 |  0.18
Other   |            | 0.03336    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7732.00 ave        7732 max        7732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551494.0 ave      551494 max      551494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551494
Ave neighs/atom = 68.936750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.063370086754, Press = -0.459104343585184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36379.943   -36379.943   -36704.171   -36704.171     313.5809     313.5809    160703.45    160703.45   -163.36022   -163.36022 
   10000   -36372.318   -36372.318   -36701.885   -36701.885    318.74553    318.74553    160756.25    160756.25   -419.13278   -419.13278 
Loop time of 209.288 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.413 ns/day, 58.136 hours/ns, 4.778 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.77     | 208.77     | 208.77     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054457   | 0.054457   | 0.054457   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.4264     | 0.4264     | 0.4264     |   0.0 |  0.20
Other   |            | 0.03335    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7757.00 ave        7757 max        7757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552188.0 ave      552188 max      552188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552188
Ave neighs/atom = 69.023500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.119599690612, Press = 1.76527171815917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36372.318   -36372.318   -36701.885   -36701.885    318.74553    318.74553    160756.25    160756.25   -419.13278   -419.13278 
   11000   -36377.184   -36377.184   -36700.357   -36700.357    312.56096    312.56096    160762.02    160762.02   -619.87054   -619.87054 
Loop time of 209.063 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.413 ns/day, 58.073 hours/ns, 4.783 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.63     | 208.63     | 208.63     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073368   | 0.073368   | 0.073368   |   0.0 |  0.04
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.33028    | 0.33028    | 0.33028    |   0.0 |  0.16
Other   |            | 0.03318    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7639.00 ave        7639 max        7639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552184.0 ave      552184 max      552184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552184
Ave neighs/atom = 69.023000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.22227019126, Press = 3.90732285949902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36377.184   -36377.184   -36700.357   -36700.357    312.56096    312.56096    160762.02    160762.02   -619.87054   -619.87054 
   12000   -36380.199   -36380.199   -36702.843   -36702.843    312.04893    312.04893    160587.95    160587.95    442.62876    442.62876 
Loop time of 200.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.431 ns/day, 55.672 hours/ns, 4.990 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.9      | 199.9      | 199.9      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053741   | 0.053741   | 0.053741   |   0.0 |  0.03
Output  | 3.88e-05   | 3.88e-05   | 3.88e-05   |   0.0 |  0.00
Modify  | 0.39394    | 0.39394    | 0.39394    |   0.0 |  0.20
Other   |            | 0.06915    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7768.00 ave        7768 max        7768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551570.0 ave      551570 max      551570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551570
Ave neighs/atom = 68.946250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.378830755405, Press = 7.99374114990349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36380.199   -36380.199   -36702.843   -36702.843    312.04893    312.04893    160587.95    160587.95    442.62876    442.62876 
   13000   -36373.433   -36373.433   -36701.239   -36701.239    317.04241    317.04241    160519.89    160519.89    951.32679    951.32679 
Loop time of 201.333 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.926 hours/ns, 4.967 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.91     | 200.91     | 200.91     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053585   | 0.053585   | 0.053585   |   0.0 |  0.03
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.3334     | 0.3334     | 0.3334     |   0.0 |  0.17
Other   |            | 0.03336    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7698.00 ave        7698 max        7698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552178.0 ave      552178 max      552178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552178
Ave neighs/atom = 69.022250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.298380965645, Press = 2.76478886749916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36373.433   -36373.433   -36701.239   -36701.239    317.04241    317.04241    160519.89    160519.89    951.32679    951.32679 
   14000   -36377.721   -36377.721   -36704.522   -36704.522    316.06973    316.06973    160545.67    160545.67    808.69908    808.69908 
Loop time of 204.066 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.685 hours/ns, 4.900 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.63     | 203.63     | 203.63     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053674   | 0.053674   | 0.053674   |   0.0 |  0.03
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.34601    | 0.34601    | 0.34601    |   0.0 |  0.17
Other   |            | 0.03286    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7751.00 ave        7751 max        7751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552414.0 ave      552414 max      552414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552414
Ave neighs/atom = 69.051750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.391127419912, Press = -0.334914136798263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36377.721   -36377.721   -36704.522   -36704.522    316.06973    316.06973    160545.67    160545.67    808.69908    808.69908 
   15000   -36369.846   -36369.846   -36694.397   -36694.397    313.89375    313.89375    160686.55    160686.55    25.378972    25.378972 
Loop time of 200.736 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.430 ns/day, 55.760 hours/ns, 4.982 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.29     | 200.29     | 200.29     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054253   | 0.054253   | 0.054253   |   0.0 |  0.03
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.35893    | 0.35893    | 0.35893    |   0.0 |  0.18
Other   |            | 0.03312    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7675.00 ave        7675 max        7675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552570.0 ave      552570 max      552570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552570
Ave neighs/atom = 69.071250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.389131615229, Press = -0.638694813720285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36369.846   -36369.846   -36694.397   -36694.397    313.89375    313.89375    160686.55    160686.55    25.378972    25.378972 
   16000   -36377.159   -36377.159   -36705.441   -36705.441    317.50143    317.50143    160726.07    160726.07   -318.02555   -318.02555 
Loop time of 204.241 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.734 hours/ns, 4.896 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.75     | 203.75     | 203.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055729   | 0.055729   | 0.055729   |   0.0 |  0.03
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.3843     | 0.3843     | 0.3843     |   0.0 |  0.19
Other   |            | 0.04802    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7700.00 ave        7700 max        7700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551522.0 ave      551522 max      551522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551522
Ave neighs/atom = 68.940250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.398834291954, Press = 0.376711429608663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36377.159   -36377.159   -36705.441   -36705.441    317.50143    317.50143    160726.07    160726.07   -318.02555   -318.02555 
   17000   -36381.165   -36381.165    -36703.38    -36703.38    311.63473    311.63473       160737       160737   -423.20787   -423.20787 
Loop time of 191.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.091 hours/ns, 5.232 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.65     | 190.65     | 190.65     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075346   | 0.075346   | 0.075346   |   0.0 |  0.04
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.3731     | 0.3731     | 0.3731     |   0.0 |  0.20
Other   |            | 0.03333    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7640.00 ave        7640 max        7640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552030.0 ave      552030 max      552030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552030
Ave neighs/atom = 69.003750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.334689671467, Press = 0.606092794861475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36381.165   -36381.165    -36703.38    -36703.38    311.63473    311.63473       160737       160737   -423.20787   -423.20787 
   18000   -36372.868   -36372.868   -36695.971   -36695.971    312.49302    312.49302    160692.65    160692.65   -63.018924   -63.018924 
Loop time of 203.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.451 hours/ns, 4.921 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.73     | 202.73     | 202.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053969   | 0.053969   | 0.053969   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.40182    | 0.40182    | 0.40182    |   0.0 |  0.20
Other   |            | 0.03335    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7678.00 ave        7678 max        7678 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552052.0 ave      552052 max      552052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552052
Ave neighs/atom = 69.006500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210987449729, Press = 1.408236594039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36372.868   -36372.868   -36695.971   -36695.971    312.49302    312.49302    160692.65    160692.65   -63.018924   -63.018924 
   19000   -36383.783   -36383.783   -36704.395   -36704.395     310.0841     310.0841     160643.8     160643.8    14.343707    14.343707 
Loop time of 185.794 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.465 ns/day, 51.609 hours/ns, 5.382 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.33     | 185.33     | 185.33     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053569   | 0.053569   | 0.053569   |   0.0 |  0.03
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.35469    | 0.35469    | 0.35469    |   0.0 |  0.19
Other   |            | 0.05324    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7627.00 ave        7627 max        7627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551538.0 ave      551538 max      551538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551538
Ave neighs/atom = 68.942250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.170149750528, Press = 1.04641829434874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36383.783   -36383.783   -36704.395   -36704.395     310.0841     310.0841     160643.8     160643.8    14.343707    14.343707 
   20000   -36376.039   -36376.039    -36698.61    -36698.61    311.97898    311.97898    160672.21    160672.21   -51.727523   -51.727523 
Loop time of 184.239 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.177 hours/ns, 5.428 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.84     | 183.84     | 183.84     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053157   | 0.053157   | 0.053157   |   0.0 |  0.03
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.31235    | 0.31235    | 0.31235    |   0.0 |  0.17
Other   |            | 0.03294    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7658.00 ave        7658 max        7658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552172.0 ave      552172 max      552172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552172
Ave neighs/atom = 69.021500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.106862227129, Press = 0.792875515925578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36376.039   -36376.039    -36698.61    -36698.61    311.97898    311.97898    160672.21    160672.21   -51.727523   -51.727523 
   21000    -36385.23    -36385.23   -36705.436   -36705.436    309.69092    309.69092    160651.67    160651.67    7.9538874    7.9538874 
Loop time of 183.975 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.470 ns/day, 51.104 hours/ns, 5.436 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.58     | 183.58     | 183.58     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053944   | 0.053944   | 0.053944   |   0.0 |  0.03
Output  | 7.75e-05   | 7.75e-05   | 7.75e-05   |   0.0 |  0.00
Modify  | 0.31295    | 0.31295    | 0.31295    |   0.0 |  0.17
Other   |            | 0.03329    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7676.00 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551744.0 ave      551744 max      551744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551744
Ave neighs/atom = 68.968000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.039231870898, Press = 0.704745613857713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -36385.23    -36385.23   -36705.436   -36705.436    309.69092    309.69092    160651.67    160651.67    7.9538874    7.9538874 
   22000   -36376.915   -36376.915    -36700.38    -36700.38    312.84342    312.84342    160681.71    160681.71   -73.658157   -73.658157 
Loop time of 182.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.473 ns/day, 50.713 hours/ns, 5.477 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.17     | 182.17     | 182.17     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053444   | 0.053444   | 0.053444   |   0.0 |  0.03
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.31282    | 0.31282    | 0.31282    |   0.0 |  0.17
Other   |            | 0.03312    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7673.00 ave        7673 max        7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552296.0 ave      552296 max      552296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552296
Ave neighs/atom = 69.037000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.087836393406, Press = 0.576909137441257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36376.915   -36376.915    -36700.38    -36700.38    312.84342    312.84342    160681.71    160681.71   -73.658157   -73.658157 
   23000   -36366.407   -36366.407   -36695.735   -36695.735    318.51347    318.51347    160722.75    160722.75   -196.69054   -196.69054 
Loop time of 173.544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.498 ns/day, 48.207 hours/ns, 5.762 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.13     | 173.13     | 173.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053311   | 0.053311   | 0.053311   |   0.0 |  0.03
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.3299     | 0.3299     | 0.3299     |   0.0 |  0.19
Other   |            | 0.03282    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7629.00 ave        7629 max        7629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551912.0 ave      551912 max      551912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551912
Ave neighs/atom = 68.989000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.125097564801, Press = 1.06196430045261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36366.407   -36366.407   -36695.735   -36695.735    318.51347    318.51347    160722.75    160722.75   -196.69054   -196.69054 
   24000   -36378.974   -36378.974    -36705.82    -36705.82    316.11327    316.11327    160581.34    160581.34     454.7764     454.7764 
Loop time of 172.025 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.785 hours/ns, 5.813 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.63     | 171.63     | 171.63     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052872   | 0.052872   | 0.052872   |   0.0 |  0.03
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.30986    | 0.30986    | 0.30986    |   0.0 |  0.18
Other   |            | 0.03302    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7651.00 ave        7651 max        7651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      551724.0 ave      551724 max      551724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551724
Ave neighs/atom = 68.965500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.202703884357, Press = 1.40260457855423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36378.974   -36378.974    -36705.82    -36705.82    316.11327    316.11327    160581.34    160581.34     454.7764     454.7764 
   25000   -36369.887   -36369.887   -36695.366   -36695.366    314.79086    314.79086    160528.82    160528.82    921.17213    921.17213 
Loop time of 172.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.815 hours/ns, 5.809 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.74     | 171.74     | 171.74     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053365   | 0.053365   | 0.053365   |   0.0 |  0.03
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.31035    | 0.31035    | 0.31035    |   0.0 |  0.18
Other   |            | 0.03293    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7690.00 ave        7690 max        7690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552436.0 ave      552436 max      552436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552436
Ave neighs/atom = 69.054500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.251483052874, Press = 0.739493469011717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36369.887   -36369.887   -36695.366   -36695.366    314.79086    314.79086    160528.82    160528.82    921.17213    921.17213 
   26000   -36374.742   -36374.742   -36698.056   -36698.056    312.69718    312.69718    160587.92    160587.92     630.2906     630.2906 
Loop time of 172.901 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.028 hours/ns, 5.784 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.5      | 172.5      | 172.5      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053094   | 0.053094   | 0.053094   |   0.0 |  0.03
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.31401    | 0.31401    | 0.31401    |   0.0 |  0.18
Other   |            | 0.0333     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7627.00 ave        7627 max        7627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552020.0 ave      552020 max      552020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552020
Ave neighs/atom = 69.002500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.233261096343, Press = -0.41970127517156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36374.742   -36374.742   -36698.056   -36698.056    312.69718    312.69718    160587.92    160587.92     630.2906     630.2906 
   27000   -36374.171   -36374.171    -36702.54    -36702.54    317.58627    317.58627    160698.22    160698.22   -115.28772   -115.28772 
Loop time of 172.807 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.002 hours/ns, 5.787 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.41     | 172.41     | 172.41     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053709   | 0.053709   | 0.053709   |   0.0 |  0.03
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.31205    | 0.31205    | 0.31205    |   0.0 |  0.18
Other   |            | 0.03307    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7716.00 ave        7716 max        7716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      552320.0 ave      552320 max      552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.040000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
160670.618191112

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0